5-bromo-2-(piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 811173
• Molecular Formular: C12H13BrN2O
• Molecular Mass: 281.14842
• Monoisotopic Mass: 280.02112505
• SMILES: c12oc(nc1cc(cc2)Br)C1CCCNC1
• Canonical SMILES: Brc1ccc2c(c1)nc(o2)C1CCCNC1
• InChI: InChI=1S/C12H13BrN2O/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h3-4,6,8,14H,1-2,5,7H2
• InChIKey: WGMCAXXDWZXUHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(piperidin-3-yl)-1,3-benzoxazole
• IUPAC Traditional name: 5-bromo-2-(piperidin-3-yl)-1,3-benzoxazole
• Synonyms: 5-BROMO-2-PIPERIDIN-3-YL-BENZOOXAZOLE

Database IDs

• CAS Number: 885275-09-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6812049
• LogD (pH = 7.4): 0.5085017
• Log P: 2.471168
• Molar Refractivity: 65.0642 cm^3
• Polarizability: 26.468885 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%